(1E,3E)-1-diethoxyphosphoryl-4-methoxy-2-methylbuta-1,3-diene

C10H19O4P — CID 10857365

IUPAC(1E,3E)-1-diethoxyphosphoryl-4-methoxy-2-methylbuta-1,3-diene
SMILESCCOP(=O)(/C=C(C)/C=C/OC)OCC
InChIInChI=1S/C10H19O4P/c1-5-13-15(11,14-6-2)9-10(3)7-8-12-4/h7-9H,5-6H2,1-4H3/b8-7+,10-9+
InChIKeyKFWYAYJHPZXEKD-XBLVEGMJSA-N
MW234.23 g/mol
LogP3.32
Rot. Bonds7

About (1E,3E)-1-diethoxyphosphoryl-4-methoxy-2-methylbuta-1,3-diene

(1E,3E)-1-diethoxyphosphoryl-4-methoxy-2-methylbuta-1,3-diene (PubChem CID 10857365) has the molecular formula C10H19O4P and a molecular weight of 234.23 g/mol. Its IUPAC name is (1E,3E)-1-diethoxyphosphoryl-4-methoxy-2-methylbuta-1,3-diene.

Molecular Properties

Compound Name(1E,3E)-1-diethoxyphosphoryl-4-methoxy-2-methylbuta-1,3-diene
PubChem CID10857365
Molecular FormulaC10H19O4P
Molecular Weight234.23 g/mol
Exact Mass234.10
IUPAC Name(1E,3E)-1-diethoxyphosphoryl-4-methoxy-2-methylbuta-1,3-diene
SMILESCCOP(=O)(/C=C(C)/C=C/OC)OCC
InChIInChI=1S/C10H19O4P/c1-5-13-15(11,14-6-2)9-10(3)7-8-12-4/h7-9H,5-6H2,1-4H3/b8-7+,10-9+
InChIKeyKFWYAYJHPZXEKD-XBLVEGMJSA-N
XLogP3.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-1-diethoxyphosphoryl-1-ethoxybut-1-ene
CID 13172414
(E)-3-diethoxyphosphoryl-1-methoxy-2-methylprop-1-ene
CID 122205508
Ucponrssllhqtq-xblvegmjsa-
CID 10858262
(1E)-1-diethoxyphosphoryl-2-methylbuta-1,3-diene
CID 12860731
1-Dibutoxyphosphoryl-3-methylbuta-1,3-diene
CID 53799780
Dimethyl 2-methylbuta-1,3-dienyl phosphate
CID 53841915
1-(Diethoxyphosphorylmethoxy)but-1-ene
CID 54503231
Diethyl (2-methylbuta-1,3-dien-1-yl)phosphonate
CID 71402266
1-[Ethoxy(ethyl)phosphoryl]oxybut-1-ene
CID 87516671
2-(Diethoxyphosphorylmethyl)buta-1,3-diene
CID 101364713
1-[But-1-enoxy(ethyl)phosphoryl]oxybut-1-ene
CID 139802021
(1E)-1-dibutoxyphosphoryl-2-methylbuta-1,3-diene
CID 140328732

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-diethoxyphosphoryl-4-methoxy-2-methylbuta-1,3-diene?
The IUPAC name of (1E,3E)-1-diethoxyphosphoryl-4-methoxy-2-methylbuta-1,3-diene (CID 10857365) is (1E,3E)-1-diethoxyphosphoryl-4-methoxy-2-methylbuta-1,3-diene.
What is the SMILES notation for (1E,3E)-1-diethoxyphosphoryl-4-methoxy-2-methylbuta-1,3-diene?
The canonical SMILES for (1E,3E)-1-diethoxyphosphoryl-4-methoxy-2-methylbuta-1,3-diene is CCOP(=O)(/C=C(C)/C=C/OC)OCC.
What is the InChIKey of (1E,3E)-1-diethoxyphosphoryl-4-methoxy-2-methylbuta-1,3-diene?
The InChIKey is KFWYAYJHPZXEKD-XBLVEGMJSA-N. The full InChI is InChI=1S/C10H19O4P/c1-5-13-15(11,14-6-2)9-10(3)7-8-12-4/h7-9H,5-6H2,1-4H3/b8-7+,10-9+.
What are the key properties of (1E,3E)-1-diethoxyphosphoryl-4-methoxy-2-methylbuta-1,3-diene?
(1E,3E)-1-diethoxyphosphoryl-4-methoxy-2-methylbuta-1,3-diene has a molecular weight of 234.23 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-diethoxyphosphoryl-4-methoxy-2-methylbuta-1,3-diene is sourced from PubChem (CID 10857365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).